2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole

C50H34N2O2 — CID 167132227

About 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole

2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 167132227) has the molecular formula C50H34N2O2 and a molecular weight of 694.83 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 167132227
• Molecular Formula: C50H34N2O2
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.26
• IUPAC Name: 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
• SMILES: CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(C5Nc6ccccc6O5)c4)c4ccccc4c3)cc21
• InChI: InChI=1S/C50H34N2O2/c1-50(37-14-3-2-4-15-37)42-18-8-7-17-39(42)40-24-23-31(30-43(40)50)33-25-32-13-5-6-16-38(32)41(29-33)34-26-35(48-51-44-19-9-11-21-46(44)53-48)28-36(27-34)49-52-45-20-10-12-22-47(45)54-49/h2-30,48,51H,1H3
• InChIKey: YXGUFEYVRRIFJO-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 47.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole (CID 167132227) is 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(C5Nc6ccccc6O5)c4)c4ccccc4c3)cc21.

What is the InChIKey of 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole?

The InChIKey is YXGUFEYVRRIFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O2/c1-50(37-14-3-2-4-15-37)42-18-8-7-17-39(42)40-24-23-31(30-43(40)50)33-25-32-13-5-6-16-38(32)41(29-33)34-26-35(48-51-44-19-9-11-21-46(44)53-48)28-36(27-34)49-52-45-20-10-12-22-47(45)54-49/h2-30,48,51H,1H3.

What are the key properties of 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole?

2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 694.83 g/mol, XLogP of 12.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 167132227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).